Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Brad A. Steele, Samantha M. Clarke, Matthew P. Kroonblawd, I. Feng W. Kuo, Philip F. Pagoria, Sergey N. Tkachev, Jesse S. Smith, Sorin Bastea, Laurence E. Fried, Joseph M. Zaug, Elissaios Stavrou, Oliver Tschauner

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37 Scopus citations


Determining the unreacted equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is challenging because it exhibits low crystal symmetry and low X-ray scattering strength. Here, we present the first high-pressure single-crystal X-ray diffraction (SXD) study of this material. Our SXD results reveal a previously unknown transition to a monoclinic phase above 4 GPa. No abrupt change of the volume occurs but the compressibility changes. Concomitant first principles evolutionary crystal structure prediction USPEX calculations confirm this transition and show that it involves a pressure-induced in-plane shift of the layers of TATB molecules with respect to the ambient-pressure phase.

Original languageEnglish
Article number191901
JournalApplied Physics Letters
Issue number19
StatePublished - 13 May 2019
Externally publishedYes


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